作者: Manolis Vasileiadis , Loukas D. Peristeras , Konstantinos D. Papavasileiou , Ioannis G. Economou
DOI: 10.1021/ACS.ENERGYFUELS.7B00626
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摘要: Shale gas is an unconventional source of energy, which has attracted a lot attention during the last years. Kerogen prime constituent shale formations and plays crucial role in technology. Significant experimental effort study shales kerogen produced broad diversity experimentally determined structural thermodynamic properties even for samples same well. Moreover, proposed methods reported literature constructing realistic bulk configurations have not been thoroughly investigated. One most important characteristics kerogens their porosity, due to its direct connection with transport potential as discriminating classifying metric between samples. In this study, molecular dynamics (MD) simulations are used porosity model kerogens. The controlled effectively systematic variations number size dummy LJ particles that constru...